6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline

C14H10BrClFN3OS — CID 170689560

IUPAC6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
SMILES[C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(Cl)c3c21
InChIInChI=1S/C14H10BrClFN3OS/c1-3-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)4-18-2/h7H,3-5H2,1H3
InChIKeyRERXLDYFNUVCNB-UHFFFAOYSA-N
MW402.68 g/mol
LogP4.79
Rot. Bonds3

About 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline

6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 170689560) has the molecular formula C14H10BrClFN3OS and a molecular weight of 402.68 g/mol. Its IUPAC name is 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID170689560
Molecular FormulaC14H10BrClFN3OS
Molecular Weight402.68 g/mol
Exact Mass400.94
IUPAC Name6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline
SMILES[C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(Cl)c3c21
InChIInChI=1S/C14H10BrClFN3OS/c1-3-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)4-18-2/h7H,3-5H2,1H3
InChIKeyRERXLDYFNUVCNB-UHFFFAOYSA-N
XLogP4.79
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline with MolForge

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Related Compounds

6-bromo-3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201825
6-Bromo-1-chloro-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201857
6-Bromo-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201864
6-Bromo-1-chloro-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201889
6-Bromo-3-ethylsulfanyl-5-fluoro-1-methoxy-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201936
2-(6-Bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-9-yl)acetonitrile
CID 169201937
6-Bromo-1-chloro-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169201943
6-Bromo-3-ethylsulfonyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazoline
CID 169202043
6-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-ethylsulfanyl-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-amine
CID 169202586
6-bromo-3-ethylsulfanyl-5-fluoro-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-7,9-dihydrofuro[3,4-f]quinazolin-1-amine
CID 170285623
[(1R,4R)-5-[6-bromo-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 170689554
6-bromo-1-chloro-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
CID 172205363

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The IUPAC name of 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline (CID 170689560) is 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline is [C-]#[N+]CC1OCc2c(Br)c(F)c3nc(SCC)nc(Cl)c3c21.
What is the InChIKey of 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is RERXLDYFNUVCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3OS/c1-3-22-14-19-12-9(13(16)20-14)8-6(10(15)11(12)17)5-21-7(8)4-18-2/h7H,3-5H2,1H3.
What are the key properties of 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline has a molecular weight of 402.68 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-chloro-3-ethylsulfanyl-5-fluoro-9-(isocyanomethyl)-7,9-dihydrofuro[3,4-f]quinazoline is sourced from PubChem (CID 170689560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).